GENERAL INFO

Title: 000108702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 I 1 N 4 O 3 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1637.27260581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3943 -4.0521 2.8880 4.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5147 -143.8146 -145.7592 19.7819 -8.2389 1.7400

JOB |

Energies

Energy Value Units
SCF Done: -1637.27247837 Eh
Zero-point correction 0.185225 Eh
Thermal correction to Energy 0.206533 Eh
Thermal correction to Enthalpy 0.207477 Eh
Thermal correction to Gibbs Free Energy 0.130078 Eh
Sum of electronic and zero-point Energies -1637.087254 Eh
Sum of electronic and thermal Energies -1637.065945 Eh
Sum of electronic and thermal Enthalpies -1637.065001 Eh
Sum of electronic and thermal Free Energies -1637.142400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5768 -0.9523 4.8657 4.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3723 -142.0781 -146.2917 8.9226 -25.5112 -0.9030

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